3-cyclohexyl-N-[2-(hydroxyamino)-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide

C24H28N4O2 — CID 15228718

IUPAC3-cyclohexyl-N-[2-(hydroxyamino)-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide
SMILESO=C(CCC1CCCCC1)NC1N=C(c2ccccc2)c2ccccc2N=C1NO
InChIInChI=1S/C24H28N4O2/c29-21(16-15-17-9-3-1-4-10-17)26-23-24(28-30)25-20-14-8-7-13-19(20)22(27-23)18-11-5-2-6-12-18/h2,5-8,11-14,17,23,30H,1,3-4,9-10,15-16H2,(H,25,28)(H,26,29)
InChIKeyROIVXWCDGILQAC-UHFFFAOYSA-N
MW404.51 g/mol
LogP4.35
Rot. Bonds5

About 3-cyclohexyl-N-[2-(hydroxyamino)-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide

3-cyclohexyl-N-[2-(hydroxyamino)-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide (PubChem CID 15228718) has the molecular formula C24H28N4O2 and a molecular weight of 404.51 g/mol. Its IUPAC name is 3-cyclohexyl-N-[2-(hydroxyamino)-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide.

Molecular Properties

Compound Name3-cyclohexyl-N-[2-(hydroxyamino)-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide
PubChem CID15228718
Molecular FormulaC24H28N4O2
Molecular Weight404.51 g/mol
Exact Mass404.22
IUPAC Name3-cyclohexyl-N-[2-(hydroxyamino)-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide
SMILESO=C(CCC1CCCCC1)NC1N=C(c2ccccc2)c2ccccc2N=C1NO
InChIInChI=1S/C24H28N4O2/c29-21(16-15-17-9-3-1-4-10-17)26-23-24(28-30)25-20-14-8-7-13-19(20)22(27-23)18-11-5-2-6-12-18/h2,5-8,11-14,17,23,30H,1,3-4,9-10,15-16H2,(H,25,28)(H,26,29)
InChIKeyROIVXWCDGILQAC-UHFFFAOYSA-N
XLogP4.35
TPSA86.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-N-[2-(hydroxyamino)-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide?
The IUPAC name of 3-cyclohexyl-N-[2-(hydroxyamino)-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide (CID 15228718) is 3-cyclohexyl-N-[2-(hydroxyamino)-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide.
What is the SMILES notation for 3-cyclohexyl-N-[2-(hydroxyamino)-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide?
The canonical SMILES for 3-cyclohexyl-N-[2-(hydroxyamino)-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide is O=C(CCC1CCCCC1)NC1N=C(c2ccccc2)c2ccccc2N=C1NO.
What is the InChIKey of 3-cyclohexyl-N-[2-(hydroxyamino)-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide?
The InChIKey is ROIVXWCDGILQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2/c29-21(16-15-17-9-3-1-4-10-17)26-23-24(28-30)25-20-14-8-7-13-19(20)22(27-23)18-11-5-2-6-12-18/h2,5-8,11-14,17,23,30H,1,3-4,9-10,15-16H2,(H,25,28)(H,26,29).
What are the key properties of 3-cyclohexyl-N-[2-(hydroxyamino)-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide?
3-cyclohexyl-N-[2-(hydroxyamino)-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide has a molecular weight of 404.51 g/mol, XLogP of 4.35, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-N-[2-(hydroxyamino)-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide is sourced from PubChem (CID 15228718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).